ChemSpider 2D Image | (5-Chloro-2-methylphenyl){(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-pyrrolidinyl}methanone | C20H30ClN3O2

(5-Chloro-2-methylphenyl){(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-pyrrolidinyl}methanone

  • Molecular FormulaC20H30ClN3O2
  • Average mass379.924 Da
  • Monoisotopic mass379.202667 Da
  • ChemSpider ID29717860

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5-Chlor-2-methylphenyl){(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-pyrrolidinyl}methanon [German] [ACD/IUPAC Name]
(5-Chloro-2-methylphenyl){(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-pyrrolidinyl}methanone [ACD/IUPAC Name]
(5-Chloro-2-méthylphényl){(3R,4R)-3-(hydroxyméthyl)-4-[(4-méthyl-1,4-diazépan-1-yl)méthyl]-1-pyrrolidinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, (5-chloro-2-methylphenyl)[(3R,4R)-3-[(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]- [ACD/Index Name]
{(3R*,4R*)-1-(5-chloro-2-methylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 542.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 281.7±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 105.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): -2.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 323.5±3.0 cm3

Click to predict properties on the Chemicalize site


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